5310986 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 10 20 12 21 13 22 13 6 18 19 7 13 14 8 9 10 15 11 16 12 12 17 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 6 5 7 13 14 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -2.2512 -3.7664 2.3865 3.358 2.1971 1.7882 0.3206 -0.2915 -0.4403 -1.6643 -1.8131 -2.4251 2.6014 2.1045 0.29 0.0217 -2.394 1.6759 1.9654 -3.2024 -4.1263 2.9119 2.1221 -0.1858 -0.4125 1.0408 0.0335 -0.5498 -0.4505 0.801 -1.6088 0.8943 -1.5154 -0.2639 0.0949 -1.6002 1.7121 -2.5911 -2.4257 -0.4091 1.0254 1.9983 -1.0854 0.0547 -0.0316 -0.3502 -1.7813 -0.3463 1.8651 0.5753 0.3306 0.2611 0.1715 0.0324 -0.0569 -0.1264 -0.5433 0.6014 0.3791 0.2228 -0.1791 2.6211 1.8936 -0.1948 -0.4347 -2.4653 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510A0A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.9597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.659 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18339633469743297509 12423570 1 17537145957071747641 12716758 59 18342462504012467534 12897270 3 18412270561853202462 12932764 1 17632287973770560263 13380535 21 18054800485784456465 13380536 127 18260543424565672456 13538477 17 18040708212153959810 15310529 11 14549014407719059451 15775835 57 17748826340933082732 16945 1 18411411826287245019 19786989 88 16486389105896561266 20201158 50 17704079503417106910 20559304 39 18187354407482934842 20645464 45 17774424062312108986 20645476 183 17748829656584973167 21040471 1 18267296547763842443 22802520 49 18198927849713100342 23402539 116 18340476867954563286 23552423 10 18117836595132364331 23557571 272 18124891306607053966 2748010 2 18123466082050324015 369184 2 15791727499237863259 5084963 1 18202286874662364098 53812653 8 18334857208153417283 7364860 26 18335977580770107770 77492 1 17748820821873720506 8030462 33 18113340799338835490 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 239.08 5.04 1.53 1.09 0.23 0.22 0.05 0.88 -0.88 -0.92 0.01 1.08 -0.08 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 501.741 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 7 4 10 6 3 9 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.53 10 0.08 11 -0.15 12 0.08 13 0.66 15 0.15 16 0.15 17 0.15 18 0.36 19 0.36 2 -0.53 20 0.45 21 0.45 22 0.5 3 -0.65 4 -0.57 5 -0.99 6 0.47 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 3 4 13 anion 6 7 8 9 10 11 12 rings 13 1 1 0 0 0 0 0 1 10